CID 463509

173106-17-7

Structural Information

Molecular Formula
C41H70N2O3
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)N)C)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C41H70N2O3/c1-28(2)29-19-24-41(36(46)43-27-15-13-11-9-8-10-12-14-16-34(44)45)26-25-39(6)30(35(29)41)17-18-32-38(5)22-21-33(42)37(3,4)31(38)20-23-40(32,39)7/h29-33,35H,1,8-27,42H2,2-7H3,(H,43,46)(H,44,45)/t29-,30+,31-,32+,33-,35+,38-,39+,40+,41-/m0/s1
InChIKey
VHKCFCHEHFTVOS-OMDZWSJNSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.53864 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.54592 256.3
[M+Na]+ 661.52786 253.7
[M-H]- 637.53136 254.0
[M+NH4]+ 656.57246 270.4
[M+K]+ 677.50180 246.4
[M+H-H2O]+ 621.53590 249.2
[M+HCOO]- 683.53684 251.5
[M+CH3COO]- 697.55249 277.0
[M+Na-2H]- 659.51331 247.6
[M]+ 638.53809 248.7
[M]- 638.53919 248.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.